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ASINEX-ZINC00088074

 MMsINC code: MMs00072758
Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C17H14N2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-23-17-18-14-5-3-2-4-13(14)15(20)19-17/h2-9H,10H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=50.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.8565  SlogP: 3.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324746  Sterimol/B1: 2.95149  Sterimol/B2: 3.82962  Sterimol/B3: 4.36126
  Sterimol/B4: 5.04982  Sterimol/L: 19.7229 
 
 Surface and Volume Properties
  Accessible surface: 579.84  Positive charged surface: 345.066  Negative charged surface: 229.581  Volume: 296
  Hydrophobic surface: 408.785  Hydrophilic surface: 171.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.